Molecule

ID:62687

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₄S
Molecular Mass
313.37266
Exact Mass
313.1096271
Charge
0
InChI
InChI=1S/C13H19N3O4S/c1-21(19,20)16-6-2-3-10(9-16)12-8-14-11(7-15-12)4-5-13(17)18/h7-8,10H,2-6,9H2,1H3,(H,17,18)
InChIKey
KRZNEDYBFXDXCR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cnc(cn1)C1CCCN(C1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CC(c2ncc(nc2)CCC(=O)O)CCC1)C
Calculated Properties
JChem
Acid pKa
3.6275842
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.879117
LogD (pH = 7.4)
-4.343372
Log P
-1.0100296
Molar Refractivity
75.265
Polarizability
30.317612
Polar Surface Area
100.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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